nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate

C22H30N6NiO9 — CID 139043794

IUPACnickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate
SMILESC1C[NH2+]CCN1.C1C[NH2+]CCN1.O.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.[Ni+2]
InChIInChI=1S/2C7H5NO4.2C4H10N2.Ni.H2O/c2*9-6(10)4-1-2-5(7(11)12)8-3-4;2*1-2-6-4-3-5-1;;/h2*1-3H,(H,9,10)(H,11,12);2*5-6H,1-4H2;;1H2/q;;;;+2;/p-2
InChIKeyPFYHSALBNFIHTI-UHFFFAOYSA-L
MW581.21 g/mol
LogP-8.90
Rot. Bonds4

About nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate

nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate (PubChem CID 139043794) has the molecular formula C22H30N6NiO9 and a molecular weight of 581.21 g/mol. Its IUPAC name is nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate.

Molecular Properties

Compound Namenickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate
PubChem CID139043794
Molecular FormulaC22H30N6NiO9
Molecular Weight581.21 g/mol
Exact Mass580.14
IUPAC Namenickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate
SMILESC1C[NH2+]CCN1.C1C[NH2+]CCN1.O.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.[Ni+2]
InChIInChI=1S/2C7H5NO4.2C4H10N2.Ni.H2O/c2*9-6(10)4-1-2-5(7(11)12)8-3-4;2*1-2-6-4-3-5-1;;/h2*1-3H,(H,9,10)(H,11,12);2*5-6H,1-4H2;;1H2/q;;;;+2;/p-2
InChIKeyPFYHSALBNFIHTI-UHFFFAOYSA-L
XLogP-8.90
TPSA275.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.21
LogP ≤ 5-8.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

Bis(dimethylammonium) bis(pyridine-2,5-dicarboxylato)copper(II)
CID 139070969
Piperazinediium pyridine-2,5-dicarboxylate dihydrate
CID 139072263
Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
CID 139073794
Piperazinediium bis(2-carboxypyridine-3-carboxylate)
CID 139074095
4,4'-Bipyridinium bis(2-carboxypyridine-3-carboxylate)
CID 139075897
Diethylenetriaminium pyridine-2,5-dicarboxylate
CID 139080615
Bis(mu-hydroxido-kappa^2^O:O)bis[bis(5-carboxypyridine-2-carboxylato-kappa^2^N,O^2^)iron(III)] dihydrate
CID 139086153
Bis(pyridine-2-carboxylato-5-carboxylic acid-N,O)-bis(N,N-dimethylformamide-O)-zinc(II)
CID 139146694
Bis(ethane-1,2-diamine);bis(palladium(2+));bis(pyridine-2,3-dicarboxylate);tetrahydrate
CID 139158745
cobalt(3+);methanol;5-methoxycarbonyl-N-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[[(5-methoxycarbonyl-2-pyridinyl)-oxidomethylidene]amino]ethyl]amino]ethyl]pyridine-2-carboximidate;acetate;pentahydrate
CID 139164239
ZINC;bis(5-cyanopyridine-2-carboxylate);bis(pyridine)
CID 139177646
Copper;disilver;tris(ethane-1,2-diamine);bis(pyridine-2,3-dicarboxylate);octahydrate
CID 139197157

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate?
The IUPAC name of nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate (CID 139043794) is nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate.
What is the SMILES notation for nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate?
The canonical SMILES for nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate is C1C[NH2+]CCN1.C1C[NH2+]CCN1.O.O=C([O-])c1ccc(C(=O)[O-])nc1.O=C([O-])c1ccc(C(=O)[O-])nc1.[Ni+2].
What is the InChIKey of nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate?
The InChIKey is PFYHSALBNFIHTI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.2C4H10N2.Ni.H2O/c2*9-6(10)4-1-2-5(7(11)12)8-3-4;2*1-2-6-4-3-5-1;;/h2*1-3H,(H,9,10)(H,11,12);2*5-6H,1-4H2;;1H2/q;;;;+2;/p-2.
What are the key properties of nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate?
nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate has a molecular weight of 581.21 g/mol, XLogP of -8.90, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(piperazin-1-ium);bis(pyridine-2,5-dicarboxylate);hydrate is sourced from PubChem (CID 139043794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).